EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C35FD6OLH8
EPA CompTox	DTXSID90190101

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C35FD6OLH8

EPA CompTox

DTXSID90190101


InChI Key	CFOAUYCPAUGDFF-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)C[N+]#[C-]
InChI	InChI=1S/C9H13NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6,10H,7H2,1-2H3

InChI Key

CFOAUYCPAUGDFF-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)C[N+]#[C-]

InChI

InChI=1S/C9H13NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6,10H,7H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1O2S1
Molecular Weight	199.07
AlogP	0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.17
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H13N1O2S1

Molecular Weight

199.07

AlogP

0.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.17

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	36635-61-7
NORMAN SUSDAT
FDA SRS	C35FD6OLH8
PubChem	161915
ChemSpider	9864.0

Resources

Reference

CAS NUMBER

36635-61-7

NORMAN SUSDAT

FDA SRS

C35FD6OLH8

PubChem

161915

ChemSpider

9864.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-TOLUENESULFONYLMETHYL ISOCYANIDE

Structure

Physicochemical Descriptors

Cross References